CHEMBRIDGE-ZINC02327230

MMsINC code: MMs00707317

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₃
• SMILES: O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CCCCC1
• InChI: InChI=1/C18H23N3O3/c1-2-24-17(23)14-15(13-9-5-3-6-10-13)19-18(20-16(14)22)21-11-7-4-8-12-21/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,19,20,22)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=12.3339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.4 g/mol
• logS: -3.14317
• SlogP: 1.9742
• Reactive groups: 0

Topological Properties

• Globularity: 0.137244
• Sterimol/B1: 3.24034
• Sterimol/B2: 3.60305
• Sterimol/B3: 4.22945
• Sterimol/B4: 8.64334
• Sterimol/L: 15.1639

Surface and Volume Properties

• Accessible surface: 576.32
• Positive charged surface: 399.717
• Negative charged surface: 176.603
• Volume: 319
• Hydrophobic surface: 451.316
• Hydrophilic surface: 125.004

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1